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(2S)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 4bd9da9d-58bf-4c8f-bf75-483fd89a6f59
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5CC(C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O)C)C)CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5C[C@H]([C@@H]6[C@H](C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)CO)O)O)O
InChI InChI=1S/C45H76O18/c1-19(18-58-41-37(55)35(53)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-39(57)36(54)40(30(17-47)62-43)63-42-38(56)34(52)32(50)21(3)59-42/h19-26,28-43,46-47,49-57H,6-18H2,1-5H3/t19?,20-,21+,22+,23+,24-,25+,26+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChI Key DYUJFEFMEZBASA-FCIVSYITSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76O18
Molecular Weight 905.10 g/mol
Exact Mass 904.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.08% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 95.71% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.03% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 93.70% 98.10%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.65% 95.58%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.39% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.21% 96.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.67% 89.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.01% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.20% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.45% 94.45%
CHEMBL233 P35372 Mu opioid receptor 88.36% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.99% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.81% 98.05%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 87.80% 98.46%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.29% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 86.81% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.17% 100.00%
CHEMBL2581 P07339 Cathepsin D 85.00% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 84.55% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 84.32% 93.18%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.07% 96.61%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.04% 97.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.01% 97.86%
CHEMBL340 P08684 Cytochrome P450 3A4 83.29% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.03% 96.77%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.95% 95.36%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.88% 93.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.10% 82.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.98% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.93% 100.00%
CHEMBL4302 P08183 P-glycoprotein 1 81.77% 92.98%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL5028 O14672 ADAM10 80.45% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.06% 96.47%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Solanum abutiloides

Cross-Links

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PubChem 10509979
LOTUS LTS0251385
wikiData Q104991585